Structure of PDB 4gpj Chain A Binding Site BS01

Receptor Information
>4gpj Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand ID0Q1
InChIInChI=1S/C20H19NO2/c1-13-19(14(2)23-21-13)16-9-8-15-10-11-20(22,18(15)12-16)17-6-4-3-5-7-17/h3-9,12,22H,10-11H2,1-2H3/t20-/m1/s1
InChIKeySEOJJNHYXOQNOZ-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)[C@@](CC3)(c4ccccc4)O
ACDLabs 12.01n4oc(c(c1cc2c(cc1)CCC2(O)c3ccccc3)c4C)C
CACTVS 3.370Cc1onc(C)c1c2ccc3CC[C@@](O)(c4ccccc4)c3c2
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)C(CC3)(c4ccccc4)O
CACTVS 3.370Cc1onc(C)c1c2ccc3CC[C](O)(c4ccccc4)c3c2
FormulaC20 H19 N O2
Name(1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol
ChEMBL
DrugBank
ZINCZINC000098207848
PDB chain4gpj Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4gpj The design and synthesis of 5- and 6-isoxazolylbenzimidazoles as selective inhibitors of the BET bromodomains.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 F42 L51 I105 M108
Annotation score1
Binding affinityBindingDB: IC50=1259nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4gpj, PDBe:4gpj, PDBj:4gpj
PDBsum4gpj
PubMed26682033
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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